LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -51.632529 0.0000000) to (36.509712 51.632529 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7270136 4.5558114 5.1123822 Created 814 atoms using lattice units in orthogonal box = (0.0000000 -51.632529 0.0000000) to (36.509712 51.632529 5.1123822) create_atoms CPU = 0.005 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7270136 4.5558114 5.1123822 Created 822 atoms using lattice units in orthogonal box = (0.0000000 -51.632529 0.0000000) to (36.509712 51.632529 5.1123822) create_atoms CPU = 0.004 seconds 822 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 4 atoms, new total = 1632 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_399364650444_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.937 | 7.937 | 7.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5351.6987 0 -5351.6987 70035.404 65 0 -5760.2706 0 -5760.2706 4854.9502 Loop time of 5.84177 on 1 procs for 65 steps with 1632 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5351.69868630387 -5760.26543296513 -5760.27058683061 Force two-norm initial, final = 620.68683 0.22583095 Force max component initial, final = 86.403671 0.034308690 Final line search alpha, max atom move = 1.0000000 0.034308690 Iterations, force evaluations = 65 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7454 | 5.7454 | 5.7454 | 0.0 | 98.35 Neigh | 0.038116 | 0.038116 | 0.038116 | 0.0 | 0.65 Comm | 0.032249 | 0.032249 | 0.032249 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02598 | | | 0.44 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9926.00 ave 9926 max 9926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161386.0 ave 161386 max 161386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161386 Ave neighs/atom = 98.888480 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.937 | 7.937 | 7.937 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -5760.2706 0 -5760.2706 4854.9502 19274.589 72 0 -5760.4925 0 -5760.4925 -6.9794384 19341.81 Loop time of 0.414119 on 1 procs for 7 steps with 1632 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5760.2705868306 -5760.49250030346 -5760.49252271069 Force two-norm initial, final = 110.40883 0.41420779 Force max component initial, final = 91.724788 0.12359321 Final line search alpha, max atom move = 0.00065339405 8.0755066e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40467 | 0.40467 | 0.40467 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021928 | 0.0021928 | 0.0021928 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007261 | | | 1.75 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9918.00 ave 9918 max 9918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161432.0 ave 161432 max 161432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161432 Ave neighs/atom = 98.916667 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.568 | 7.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5760.4925 0 -5760.4925 -6.9794384 Loop time of 6.796e-06 on 1 procs for 0 steps with 1632 atoms 176.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.796e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9926.00 ave 9926 max 9926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161334.0 ave 161334 max 161334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161334 Ave neighs/atom = 98.856618 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.568 | 7.568 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5760.4925 -5760.4925 36.446257 103.85212 5.1100933 -6.9794384 -6.9794384 -6.1056459 -10.29603 -4.5366394 2.4027477 999.29994 Loop time of 7.397e-06 on 1 procs for 0 steps with 1632 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.397e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9926.00 ave 9926 max 9926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161334.0 ave 161334 max 161334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322668.0 ave 322668 max 322668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322668 Ave neighs/atom = 197.71324 Neighbor list builds = 0 Dangerous builds = 0 1632 -5760.49252271069 eV 2.40274772942203 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07